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Tm2Co3Ru

Alexandria ALEX

Alex-ID: agm005681571 · Space group: R-3m (#166)

Basic Information

Formula
Tm2Co3Ru
Alex-ID
agm005681571
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
93.26
ų
Cell a
5.0672
Å
Cell b
5.0672
Å
Cell c
5.1181
Å
α angle
89.85
°
β angle
119.75
°
γ angle
120.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Co3Ru
Tm
2.00 · 33.3%
Co
3.00 · 50.0%
Ru
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-0.2754
eV/atom
Corrected total energy
-41.2428
eV
Raw total energy
-41.2428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
8.0248
Total magnetisation
2.7557
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

TmCo2 TmRu2

Computed at

2023-08-17 09:57:37.655531

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005681571).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005681571
data_agm005681571
_cell_length_a     5.06720
_cell_length_b     5.06720
_cell_length_c     5.11809
_cell_angle_alpha  89.85114
_cell_angle_beta   119.74768
_cell_angle_gamma  120.09668
_cell_volume       93.26078
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tm1 Tm 0.75059 0.37523 0.12582 1.00000
  Tm2 Tm 0.24941 0.62477 0.87418 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  Co3 Co 0.50000 0.00000 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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